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Title: Materials Data on TiH42N14Cl3 by Materials Project

Abstract

(Ti(NH3)8)2(NH3)12(Cl2)3 is Ammonia-derived structured and crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of twelve ammonia molecules, six hydrochloric acid molecules, and two Ti(NH3)8 clusters. In each Ti(NH3)8 cluster, Ti3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are two shorter (2.29 Å) and six longer (2.30 Å) Ti–N bond lengths. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Ti3+ and three H1+ atoms. There are a spread of N–H bond distances ranging from 1.02–1.04 Å. In the second N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Ti3+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Ti3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Ti3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are twelve inequivalent H1+ sites. In themore » first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1195393
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; TiH42N14Cl3; Cl-H-N-Ti
OSTI Identifier:
1731179
DOI:
https://doi.org/10.17188/1731179

Citation Formats

The Materials Project. Materials Data on TiH42N14Cl3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1731179.
The Materials Project. Materials Data on TiH42N14Cl3 by Materials Project. United States. doi:https://doi.org/10.17188/1731179
The Materials Project. 2020. "Materials Data on TiH42N14Cl3 by Materials Project". United States. doi:https://doi.org/10.17188/1731179. https://www.osti.gov/servlets/purl/1731179. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1731179,
title = {Materials Data on TiH42N14Cl3 by Materials Project},
author = {The Materials Project},
abstractNote = {(Ti(NH3)8)2(NH3)12(Cl2)3 is Ammonia-derived structured and crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of twelve ammonia molecules, six hydrochloric acid molecules, and two Ti(NH3)8 clusters. In each Ti(NH3)8 cluster, Ti3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are two shorter (2.29 Å) and six longer (2.30 Å) Ti–N bond lengths. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Ti3+ and three H1+ atoms. There are a spread of N–H bond distances ranging from 1.02–1.04 Å. In the second N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Ti3+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Ti3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Ti3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.},
doi = {10.17188/1731179},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}